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首页> 外文期刊>The Journal of Chemical Physics >Study of the relaxational and vibrational dynamics of bioprotectant glass-forming mixtures by neutron scattering and molecular dynamics simulation
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Study of the relaxational and vibrational dynamics of bioprotectant glass-forming mixtures by neutron scattering and molecular dynamics simulation

机译:通过中子散射和分子动力学模拟研究生物保护性玻璃形成混合物的弛豫和振动动力学

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摘要

In this work inelastic neutron scattering (INS) and quasielastic neutron scattering (QENS) data, collected at different temperature values by the OSIRIS and IRIS spectrometers at the ISIS Facility (Rutherford Appleton Laboratory, Oxford, UK) on mixtures of two glass-forming bioprotectant systems, i.e., trehalose and glycerol, as a function of concentration are presented. The data analyses show that the fast local dynamics, measured by INS, as well as the diffusive dynamics, measured by QENS, exhibit in the investigated mixtures a switching-off maximum in the same concentration range corresponding to a very low glycerol content. This effect can be accounted for by a not-ideal mixing process of the pure constituents due to an increased hydrogen bonding network strength. The experimental studies are completed by molecular dynamics simulation findings.
机译:在这项工作中,非弹性中子散射(INS)和准弹性中子散射(QENS)数据是由ISIS设施(英国牛津的Rutherford Appleton实验室)的OSIRIS和IRIS光谱仪在不同温度值下收集的两种形成玻璃的生物保护剂混合物的数据给出了作为浓度函数的海藻糖和甘油等体系。数据分析表明,由INS测量的快速局部动力学以及由QENS测量的扩散动力学在所研究的混合物中均表现出在相同浓度范围内的关断最大值,这对应于非常低的甘油含量。由于增加的氢键网络强度,纯成分的不理想混合过程可以解释这种效果。通过分子动力学模拟发现完成了实验研究。

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